3-hexanone
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IUPAC name :hexan-3-one
InChI :InChI=1/C6H12O/c1-3-5-6(7)4-2/h3-5H2,1-2H3
InChIKey :PFCHFHIRKBAQGU-UHFFFAOYAM
SMILES :CCCC(=O)CC
cas number :589-38-8
(EINECS) number :209-645-4
beilstein number :1738025
fema number :3290
coe number :11097
jecfa number :281
fl. number :07.096
molar refractivity :29.87 ± 0.3 cm3
parachor :275.9 ± 4.0 cm3
index of refraction :1.394 ± 0.02
surface tension :23.9 ± 3.0 dyne/cm
density :0.803 ± 0.06 g/cm3
polarizability :11.84 ± 0.5 10-24cm3
XlogP : 1.30
molecular weight : 100.1588800 (IUPAC)
formula :C6 H12 O
BioActivity Analysis :48414800
pherobase floral:view
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified
Suppliers :
Cargill :3-HEXANONE
Kosher
Odor:  Ethereal, Wine, Grape
Cargill :3-HEXANONE
natural, Kosher
Odor:  Ethereal, Wine, Grape
Mooreganics :3-Hexanone
Natural (Organic Compliant)
Odor:  ethereal, grape, wine-like
Penta :3-hexanone
SAFC Global® :3-Hexanone
≥97%
Odor:  grape; earthy; ethereal; wine-like
organoleptics :
odor type :fruity
odor strength :medium ,
recommend smelling in a 10.00 % solution or less
odor description:
at 10.00 % in dipropylene glycol.  		sweet fruity waxy rum grape
odor description:
Sweet, fruity, waxy and diffusive
Mosciano, Gerard P&F 15, No. 1, 19, (1990)
taste description:
at 30.00 ppm.  		Sweet, fruity and waxy with rum notes
Mosciano, Gerard P&F 15, No. 1, 19, (1990)
properties :
appearence :colorless clear liquid
assay : 97.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.81500 @ 25.00 °C.
refractive index :1.40000 @ 20.00 °C.
boiling point : 123.00 to 124.00 °C. @ 760.00 mm Hg
boiling point : 118.00 °C. @ 745.00 mm Hg
vapor pressure :13.90000 mm/Hg @ 25.00 °C.
flash point : 95.00  °F.  TCC  ( 35.00 °C. )
logP (o/w) : 1.24
safety :
most important hazard(s) :Xi - Irritant
  R 10 - Flammable.
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 02 - Keep out of the reach of children.
S 16 - Keep away from sources of ignition - No Smoking.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
Oral Toxicity(LD50) : 
  Oral-Rat    2727.00  mg/kg
(Carpenter et al., 1974)

Dermal Toxicity(LD50) : 
  Skin-Rabbit  3170.00  mg/kg

Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavor and fragrance agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.37 (μg/capita/day)
 
recommendation for 3-hexanone fragrance usage levels up to :
  0.8000 % in the fragrance concentrate.
recommendation for 3-hexanone flavor usage levels up to :
  30.0000 ppm in the flavor.
safety references :
European Food Safety Athority(efsa) :Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...
EPI System :view
Env. Mutagen Info. Center :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
WISER :UN 1224
 
WGK Germany :3
 
 
 
 
hexan-3-one
(EINECS) number :209-645-4
RTECS :MP1575000 for cas# 589-38-8
chemidplus :000589388
EPA Substance Registry Services :589-38-8
references :
 
hexan-3-one
fl. number :07.096
jecfa number :281
NIST Chemistry WebBook :3259249216
pubchem :154813
Flavornet :589-38-8
Cosmetics :
Cosmetic uses : perfuming agents
other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
 ethyl propyl ketone
 hexan-3-one
3-oxohexane
3-hexanone
soluble in :
 alcohol
 water, 14700 mg/L @ 25C
insoluble in :
 water
potential blenders :    note
 allyl heptanoateFL/FR
 allyl hexanoateFL/FR
 allyl nonanoateFL/FR
 allyl octanoateFL/FR
 allyl phenyl acetateFL/FR
isoamyl isobutyrateFL/FR
isoamyl pyruvateFL/FR
 berry pentadienoateFL/FR
isobutyl butyrateFL/FR
 butyl formateFL/FR
 cyclohexanone diethyl acetalFL/FR
3-decanoneFL/FR
(Z)-4-decen-1-olFL/FR
 decyl butyrateFL/FR
 decyl propionateFL/FR
(E,E)-2,4-dodecadien-1-olFR
 ethyl (E)-2-decenoateFL/FR
 ethyl (E)-4-decenoateFL/FR
 ethyl (E)-crotonateFL/FR
 ethyl 2-methyl-2-pentenoateFR
 ethyl acetateFL/FR
 ethyl cyclopentenoloneFL/FR
 ethyl decanoateFL/FR
 ethyl heptanoateFL/FR
 ethyl hydrocinnamateFL/FR
 ethyl nonanoateFL/FR
 ethyl palmitateFL/FR
 ethyl propionateFL/FR
 ethyl pyruvateFL/FR
 ethyl undecylenateFL/FR
 fruity carboxylateFR
1-furfuryl pyrroleFL/FR
(E)-geranyl acetoneFL/FR
 geranyl hexanoateFL/FR
 geranyl methyl tiglate 
 heptyl acetateFL/FR
(Z)-3-hexen-1-yl 2-methyl-2-pentenoateFR
(E)-2-hexen-1-yl acetateFL/FR
(E)-2-hexen-1-yl formateFL/FR
(Z)-3-hexen-1-yl hexanoateFL/FR
(E)-2-hexen-1-yl phenyl acetateFL/FR
(Z)-3-hexen-1-yl propionateFL/FR
1-hexen-3-olFL/FR
1-hexen-3-yl acetate 
 hexyl 2-methyl butyrateFL/FR
 hexyl phenyl acetateFL/FR
 linalyl propionateFL/FR
 methyl 2-undecynoateFL
 methyl 2,4-decadienoateFL/FR
 methyl butyl phenyl acetateFL/FR
 methyl citronellateFL/FR
 methyl propionateFL/FR
 methyl tiglateFL
 methyl undecanoateFL/FR
(E)-2-nonen-1-yl acetateFL/FR
(E)-2-octen-1-yl acetateFL/FR
(E)-2-octen-1-yl butyrateFL/FR
 octyl 2-methyl butyrateFL/FR
2-phenyl propyl butyrateFL/FR
 phytyl acetateFL/FR
 prenyl formateFL/FR
 propyl formateFL/FR
 pyruvaldehydeFL
 tetrahydrofurfuryl acetateFL/FR
(E)-2-tridecen-1-yl acetateFL/FR
2-undecanoneFL/FR
potential uses :
 banana
 coffee
 grape
 pineapple
 rum
 waxy
natural occurrence in :    note
 coffee  
 pineapple  

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